4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol

• ChemBase编号: 3399
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: Oc1cc(O)c(CC)cc1c1n[nH]cc1c1c[nH]cn1
• Canonical SMILES: CCc1cc(c(cc1O)O)c1n[nH]cc1c1c[nH]cn1
• InChI: InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)
• InChIKey: ATORUNMAUREKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol
• IUPAC传统名: 4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol
• 别名: 4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole

登记号

• PubChem SID: 160966839; 46505796
• PubChem CID: 46936782

理论计算性质

JChem

• Acid pKa: 8.736649
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.1738296
• LogD (pH = 7.4): 2.5468028
• Log P: 2.5759706
• 摩尔折射率: 75.8326 cm^3
• 极化性: 30.685276 Å^3
• 极化表面积: 97.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.08
• LOG S: -2.79
• 溶解度: 4.36e-01 g/l

详细说明

DrugBank - DB03749

Drug information: experimental